CID 16134023

(tert-butoxycarbonylamino)-dichloro-heptahydroxy-(methylaminomethyl)-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C65H58Cl2N8O20
SMILES
CC(C)(C)OC(=O)N[C@@H]1C2=CC(=C(C=C2)O)OC3=CC(=CC(=C3)O)[C@H]4C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=CC(=C(C(=C9C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)O)CNC)O)C(=O)O)O)Cl)O)OC2=C(C=C(C[C@H](C(=O)N4)NC1=O)C=C2)Cl
InChI
InChI=1S/C65H58Cl2N8O20/c1-65(2,3)95-64(91)75-49-27-7-10-40(78)44(19-27)92-32-16-29(15-31(76)22-32)50-60(86)72-51-30-20-45(93-42-11-5-25(13-36(42)66)14-38(57(83)70-50)69-58(49)84)56(82)46(21-30)94-43-12-8-28(18-37(43)67)54(80)53-62(88)73-52(63(89)90)34-23-41(79)35(24-68-4)55(81)47(34)33-17-26(6-9-39(33)77)48(59(85)74-53)71-61(51)87/h5-13,15-23,38,48-54,68,76-82H,14,24H2,1-4H3,(H,69,84)(H,70,83)(H,71,87)(H,72,86)(H,73,88)(H,74,85)(H,75,91)(H,89,90)/t38-,48-,49-,50+,51-,52+,53+,54-/m1/s1
InChIKey
CATLYZXZXGUUKX-WAMUADQUSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1340.3145 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1341.3218 298.2
[M+Na]+ 1363.3037 312.5
[M-H]- 1339.3072 297.3
[M+NH4]+ 1358.3483 301.7
[M+K]+ 1379.2777 292.8
[M+H-H2O]+ 1323.3118 289.6
[M+HCOO]- 1385.3127 302.0
[M+CH3COO]- 1399.3284 303.0
[M+Na-2H]- 1361.2892 302.1
[M]+ 1340.3140 311.7
[M]- 1340.3150 311.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.