CID 139586997

Spumigin c

Structural Information

Molecular Formula
C30H40N6O8
SMILES
C1C[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)NC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C30H40N6O8/c31-30(32)33-15-1-3-23(29(43)44)35-26(40)24-4-2-16-36(24)28(42)22(14-9-18-5-10-20(37)11-6-18)34-27(41)25(39)17-19-7-12-21(38)13-8-19/h5-8,10-13,22-25,37-39H,1-4,9,14-17H2,(H,34,41)(H,35,40)(H,43,44)(H4,31,32,33)/t22-,23?,24+,25-/m1/s1
InChIKey
JCBBIZWYSLCGPJ-ZTRUVXPPSA-N
Compound name
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.2908 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.29808 240.7
[M+Na]+ 635.28002 242.8
[M-H]- 611.28352 241.0
[M+NH4]+ 630.32462 243.2
[M+K]+ 651.25396 241.5
[M+H-H2O]+ 595.28806 219.3
[M+HCOO]- 657.28900 244.4
[M+CH3COO]- 671.30465 271.1
[M+Na-2H]- 633.26547 267.1
[M]+ 612.29025 271.5
[M]- 612.29135 271.5
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.