CID 492529

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

Structural Information

Molecular Formula
C39H62ClN9O16
SMILES
CCCN(C(=O)CCl)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/C39H62ClN9O16/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
BBCTXECQSODUJA-HJUJPRSYSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2-chloroacetyl)-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.4003 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.40758 279.6
[M+Na]+ 970.38952 269.8
[M-H]- 946.39302 287.2
[M+NH4]+ 965.43412 279.8
[M+K]+ 986.36346 269.3
[M+H-H2O]+ 930.39756 256.0
[M+HCOO]- 992.39850 279.8
[M+CH3COO]- 1006.4142 282.0
[M+Na-2H]- 968.37497 318.3
[M]+ 947.39975 308.9
[M]- 947.40085 308.9
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.