CID 492530

Ac-asp-thr-glu-asp-val-val-pro-azanval-bromomethyl

Structural Information

Molecular Formula
C39H62BrN9O16
SMILES
CCCN(C(=O)CBr)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C39H62BrN9O16/c1-8-13-49(26(52)17-40)47-36(62)25-10-9-14-48(25)39(65)31(19(4)5)45-37(63)30(18(2)3)44-35(61)24(16-29(57)58)43-33(59)22(11-12-27(53)54)42-38(64)32(20(6)50)46-34(60)23(15-28(55)56)41-21(7)51/h18-20,22-25,30-32,50H,8-17H2,1-7H3,(H,41,51)(H,42,64)(H,43,59)(H,44,61)(H,45,63)(H,46,60)(H,47,62)(H,53,54)(H,55,56)(H,57,58)/t20-,22+,23+,24+,25+,30+,31+,32+/m1/s1
InChIKey
JVVKFOUHRHSJLO-HJUJPRSYSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2-bromoacetyl)-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

991.3498 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.35708 295.7
[M+Na]+ 1014.3390 286.1
[M-H]- 990.34252 302.5
[M+NH4]+ 1009.3836 295.5
[M+K]+ 1030.3130 285.5
[M+H-H2O]+ 974.34706 272.9
[M+HCOO]- 1036.3480 295.2
[M+CH3COO]- 1050.3637 297.0
[M+Na-2H]- 1012.3245 330.5
[M]+ 991.34925 321.9
[M]- 991.35035 321.9
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.