CID 368832

Nsc640124

Structural Information

Molecular Formula
C53H82N14O17S2
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=C(C=C3)O)CC(=O)N)CCC(=O)N)CO)C(C)C)N)C(=O)O)CCC(=O)N)C(C)C
InChI
InChI=1S/C53H82N14O17S2/c1-7-26(6)42-51(81)65-41(25(4)5)49(79)59-31(15-17-38(56)71)45(75)63-35(53(83)84)23-86-85-22-29(54)43(73)64-40(24(2)3)50(80)62-34(21-68)47(77)58-30(14-16-37(55)70)44(74)60-32(20-39(57)72)46(76)61-33(19-27-10-12-28(69)13-11-27)52(82)67-18-8-9-36(67)48(78)66-42/h10-13,24-26,29-36,40-42,68-69H,7-9,14-23,54H2,1-6H3,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,76)(H,62,80)(H,63,75)(H,64,73)(H,65,81)(H,66,78)(H,83,84)
InChIKey
BBWRKAXUCRALSR-UHFFFAOYSA-N
Compound name
18-amino-6-(2-amino-2-oxoethyl)-9,26-bis(3-amino-3-oxopropyl)-32-butan-2-yl-12-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,25,28,31,34-decaoxo-15,29-di(propan-2-yl)-20,21-dithia-1,4,7,10,13,16,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-23-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1250.5424 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.5497 302.5
[M+Na]+ 1273.5316 303.0
[M-H]- 1249.5351 293.4
[M+NH4]+ 1268.5762 298.6
[M+K]+ 1289.5056 284.4
[M+H-H2O]+ 1233.5397 269.9
[M+HCOO]- 1295.5406 298.3
[M+CH3COO]- 1309.5563 300.0
[M+Na-2H]- 1271.5171 310.2
[M]+ 1250.5419 311.0
[M]- 1250.5429 311.0
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.