CID 493008

(2s)-6-amino-n-[(1s)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]-n-methyl-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
C53H100N14O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N)N(C)C(=O)[C@H](CCCCN)NC(=O)CN1CCCCCCNC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCCN)CCCCN)C(C)C
InChI
InChI=1S/C53H100N14O10S/c1-35(2)32-42(50(74)64-41(34-78)47(58)71)66(5)52(76)39(22-12-16-28-56)61-45(70)33-67-31-19-7-6-18-30-59-51(75)46(36(3)4)65-44(69)25-9-8-24-43(68)60-37(20-10-14-26-54)48(72)62-38(21-11-15-27-55)49(73)63-40(53(67)77)23-13-17-29-57/h35-42,46,78H,6-34,54-57H2,1-5H3,(H2,58,71)(H,59,75)(H,60,68)(H,61,70)(H,62,72)(H,63,73)(H,64,74)(H,65,69)/t37-,38-,39-,40-,41-,42-,46-/m0/s1
InChIKey
HMGHQZVPULLCHU-OWSDCCEFSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-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

1124.7467 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.7540 332.7
[M+Na]+ 1147.7359 328.9
[M-H]- 1123.7394 324.8
[M+NH4]+ 1142.7805 328.6
[M+K]+ 1163.7099 313.4
[M+H-H2O]+ 1107.7440 297.3
[M+HCOO]- 1169.7449 327.5
[M+CH3COO]- 1183.7606 328.7
[M+Na-2H]- 1145.7214 355.9
[M]+ 1124.7462 349.8
[M]- 1124.7472 349.8
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.