CID 11802077

Spumigin b1

Structural Information

Molecular Formula
C31H42N6O8
SMILES
C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C31H42N6O8/c1-18-15-25(27(41)36-24(30(44)45)3-2-14-34-31(32)33)37(17-18)29(43)23(13-8-19-4-9-21(38)10-5-19)35-28(42)26(40)16-20-6-11-22(39)12-7-20/h4-7,9-12,18,23-26,38-40H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,41)(H,44,45)(H4,32,33,34)/t18-,23+,24-,25-,26+/m0/s1
InChIKey
MNCDUGJJFHDUNT-DXHIOLLYSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

626.3064 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31368 244.6
[M+Na]+ 649.29562 247.1
[M-H]- 625.29912 245.2
[M+NH4]+ 644.34022 247.3
[M+K]+ 665.26956 245.3
[M+H-H2O]+ 609.30366 223.5
[M+HCOO]- 671.30460 248.5
[M+CH3COO]- 685.32025 275.4
[M+Na-2H]- 647.28107 271.6
[M]+ 626.30585 275.9
[M]- 626.30695 275.9
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

patents stripe