CID 493000

(2s)-6-amino-n-[2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C48H90N14O10S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C48H90N14O10S/c1-32(2)42-47(71)54-27-15-3-4-16-28-62(30-41(66)57-33(17-7-11-23-49)44(68)55-29-40(65)58-37(31-73)43(53)67)48(72)36(20-10-14-26-52)60-46(70)35(19-9-13-25-51)59-45(69)34(18-8-12-24-50)56-38(63)21-5-6-22-39(64)61-42/h32-37,42,73H,3-31,49-52H2,1-2H3,(H2,53,67)(H,54,71)(H,55,68)(H,56,63)(H,57,66)(H,58,65)(H,59,69)(H,60,70)(H,61,64)/t33-,34-,35-,36-,37-,42-/m0/s1
InChIKey
XRZSOLFNJZRXJR-JCTGTUOHSA-N
Compound name
(2S)-6-amino-N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1054.6685 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6758 316.1
[M+Na]+ 1077.6577 312.7
[M-H]- 1053.6612 305.7
[M+NH4]+ 1072.7023 311.5
[M+K]+ 1093.6317 299.1
[M+H-H2O]+ 1037.6658 281.7
[M+HCOO]- 1099.6667 310.9
[M+CH3COO]- 1113.6824 312.5
[M+Na-2H]- 1075.6432 336.7
[M]+ 1054.6680 328.4
[M]- 1054.6690 328.4
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.