CID 492514

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-nitro-benzyl ester

Structural Information

Molecular Formula
C45H66N10O19
SMILES
CCCN(C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=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/C45H66N10O19/c1-8-17-54(45(71)74-21-26-11-13-27(14-12-26)55(72)73)52-41(67)31-10-9-18-53(31)44(70)36(23(4)5)50-42(68)35(22(2)3)49-40(66)30(20-34(62)63)48-38(64)28(15-16-32(58)59)47-43(69)37(24(6)56)51-39(65)29(19-33(60)61)46-25(7)57/h11-14,22-24,28-31,35-37,56H,8-10,15-21H2,1-7H3,(H,46,57)(H,47,69)(H,48,64)(H,49,66)(H,50,68)(H,51,65)(H,52,67)(H,58,59)(H,60,61)(H,62,63)/t24-,28+,29+,30+,31+,35+,36+,37+/m1/s1
InChIKey
RLVGAUVBYHQYKU-QDXXLWLMSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4-nitrophenyl)methoxycarbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-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

1050.4506 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.4579 303.6
[M+Na]+ 1073.4398 293.2
[M-H]- 1049.4433 313.8
[M+NH4]+ 1068.4844 304.6
[M+K]+ 1089.4138 293.4
[M+H-H2O]+ 1033.4479 279.5
[M+HCOO]- 1095.4488 304.0
[M+CH3COO]- 1109.4645 305.5
[M+Na-2H]- 1071.4253 349.7
[M]+ 1050.4501 340.6
[M]- 1050.4511 340.6
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.