CID 9895923

H-ser-leu-ile-gly-arg-leu-oh

Structural Information

Molecular Formula
C29H55N9O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C29H55N9O8/c1-7-17(6)23(38-26(43)20(11-15(2)3)36-24(41)18(30)14-39)27(44)34-13-22(40)35-19(9-8-10-33-29(31)32)25(42)37-21(28(45)46)12-16(4)5/h15-21,23,39H,7-14,30H2,1-6H3,(H,34,44)(H,35,40)(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H4,31,32,33)/t17-,18-,19-,20-,21-,23-/m0/s1
InChIKey
CNOKQOBEMGIIAH-JYAZKYGWSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

86
References

420
Patents

657.41736 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.42464 254.6
[M+Na]+ 680.40658 250.5
[M-H]- 656.41008 257.7
[M+NH4]+ 675.45118 256.4
[M+K]+ 696.38052 249.9
[M+H-H2O]+ 640.41462 234.6
[M+HCOO]- 702.41556 257.1
[M+CH3COO]- 716.43121 297.4
[M+Na-2H]- 678.39203 295.9
[M]+ 657.41681 292.4
[M]- 657.41791 292.4
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