CID 473342

Ac-ser-gln-asn-tyr-pro-val-val-nh2

Structural Information

Molecular Formula
C38H58N10O12
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)C
InChI
InChI=1S/C38H58N10O12/c1-18(2)30(32(41)54)46-37(59)31(19(3)4)47-36(58)27-7-6-14-48(27)38(60)25(15-21-8-10-22(51)11-9-21)45-34(56)24(16-29(40)53)44-33(55)23(12-13-28(39)52)43-35(57)26(17-49)42-20(5)50/h8-11,18-19,23-27,30-31,49,51H,6-7,12-17H2,1-5H3,(H2,39,52)(H2,40,53)(H2,41,54)(H,42,50)(H,43,57)(H,44,55)(H,45,56)(H,46,59)(H,47,58)/t23-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
XYZIULLGTDZPIP-FPDJDMDVSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

846.4236 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.43088 287.0
[M+Na]+ 869.41282 280.6
[M-H]- 845.41632 292.7
[M+NH4]+ 864.45742 288.2
[M+K]+ 885.38676 281.8
[M+H-H2O]+ 829.42086 262.6
[M+HCOO]- 891.42180 288.0
[M+CH3COO]- 905.43745 290.1
[M+Na-2H]- 867.39827 324.8
[M]+ 846.42305 323.3
[M]- 846.42415 323.3
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

patents stripe