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

1
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

patents stripe