CID 16133957

562105-48-0

Structural Information

Molecular Formula
C62H60Cl2N6O16
SMILES
COC(=O)[C@@H]1C2=CC(=C(C(=C2C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=C(C(=CC(=C6)[C@H](C(=O)N4)N)OC7=C(C=C(C=C7)C[C@H](C(=O)O)NC(=O)OCC8=CC=CC=C8)Cl)O)Cl)O)C(=O)N1)O)O)CNC9C1CC2CC(C1)CC9C2)O
InChI
InChI=1S/C62H60Cl2N6O16/c1-83-61(81)52-37-24-43(72)38(25-66-50-34-14-29-13-30(16-34)17-35(50)15-29)55(74)48(37)36-20-31(8-10-42(36)71)51-58(77)70-53(59(78)69-52)54(73)32-9-12-45(40(64)21-32)86-47-23-33(49(65)57(76)68-51)22-46(56(47)75)85-44-11-7-28(18-39(44)63)19-41(60(79)80)67-62(82)84-26-27-5-3-2-4-6-27/h2-12,18,20-24,29-30,34-35,41,49-54,66,71-75H,13-17,19,25-26,65H2,1H3,(H,67,82)(H,68,76)(H,69,78)(H,70,77)(H,79,80)/t29?,30?,34?,35?,41-,49-,50?,51-,52+,53+,54-/m1/s1
InChIKey
HUKRBPROWSJEFG-JYKLDEFJSA-N
Compound name
(2R)-3-[4-[[(1R,13S,16S,17R,28R)-9-[(2-adamantylamino)methyl]-28-amino-20-chloro-5,8,10,17,24-pentahydroxy-13-methoxycarbonyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(33),34-dodecaen-25-yl]oxy]-3-chlorophenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1214.3442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.3515 298.4
[M+Na]+ 1237.3334 306.7
[M-H]- 1213.3369 295.7
[M+NH4]+ 1232.3780 300.4
[M+K]+ 1253.3074 292.6
[M+H-H2O]+ 1197.3415 285.5
[M+HCOO]- 1259.3424 300.8
[M+CH3COO]- 1273.3581 302.3
[M+Na-2H]- 1235.3189 307.7
[M]+ 1214.3437 317.9
[M]- 1214.3447 317.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.