CID 493002

(2s)-6-amino-n-[(1r)-1-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]-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
C52H98N14O10S
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CS)C(=O)N)NC(=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/C52H98N14O10S/c1-34(2)31-40(50(74)64-41(33-77)46(57)70)63-48(72)37(20-10-14-26-54)60-44(69)32-66-30-18-6-5-17-29-58-51(75)45(35(3)4)65-43(68)24-8-7-23-42(67)59-36(19-9-13-25-53)47(71)61-38(21-11-15-27-55)49(73)62-39(52(66)76)22-12-16-28-56/h34-41,45,77H,5-33,53-56H2,1-4H3,(H2,57,70)(H,58,75)(H,59,67)(H,60,69)(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,68)/t36-,37-,38-,39-,40+,41-,45-/m0/s1
InChIKey
PWBNRBZIVSIXHC-SLDRBWJWSA-N
Compound name
(2S)-6-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-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

1110.7311 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.7384 327.5
[M+Na]+ 1133.7203 323.7
[M-H]- 1109.7238 318.8
[M+NH4]+ 1128.7649 323.2
[M+K]+ 1149.6943 309.2
[M+H-H2O]+ 1093.7284 292.3
[M+HCOO]- 1155.7293 322.2
[M+CH3COO]- 1169.7450 323.6
[M+Na-2H]- 1131.7058 350.0
[M]+ 1110.7306 342.5
[M]- 1110.7316 342.5
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.