CID 6478862

(2-adamantylmethylamino)-amino-(2-amino-2-oxo-ethyl)-chloro-hexahydroxy-pentaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C57H57ClN8O16
SMILES
C1C2CC3CC1CC(C2)C3CNC4=C(C=C5[C@H](NC(=O)[C@@H]6[C@@H](C7=CC=C(C=C7)OC8=C(C9=CC(=C8)[C@H](C(=O)N[C@H](C1=CC(=C(C=C1)O)C5=C4O)C(=O)N6)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O9)C=C1)Cl)O)N)CC(=O)N)O)O)C(=O)O)O
InChI
InChI=1S/C57H57ClN8O16/c58-33-15-25-4-8-37(33)82-39-17-28-16-38(50(39)72)81-29-5-1-23(2-6-29)49(71)47-56(78)65-45(57(79)80)31-18-36(68)46(61-20-32-26-10-21-9-22(12-26)13-27(32)11-21)51(73)41(31)30-14-24(3-7-35(30)67)43(54(76)66-47)64-55(77)44(28)63-52(74)34(19-40(59)69)62-53(75)42(60)48(25)70/h1-8,14-18,21-22,26-27,32,34,42-45,47-49,61,67-68,70-73H,9-13,19-20,60H2,(H2,59,69)(H,62,75)(H,63,74)(H,64,77)(H,65,78)(H,66,76)(H,79,80)/t21?,22?,26?,27?,32?,34-,42+,43+,44+,45-,47-,48+,49+/m0/s1
InChIKey
OHQRRXCXCQHIMX-IKBWLDTBSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-36-(2-adamantylmethylamino)-19-amino-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34,36,38,46-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1144.3582 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.3655 302.9
[M+Na]+ 1167.3474 315.0
[M-H]- 1143.3509 301.6
[M+NH4]+ 1162.3920 306.1
[M+K]+ 1183.3214 301.6
[M+H-H2O]+ 1127.3555 298.0
[M+HCOO]- 1189.3564 306.4
[M+CH3COO]- 1203.3721 307.2
[M+Na-2H]- 1165.3329 306.1
[M]+ 1144.3577 314.2
[M]- 1144.3587 314.2
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.