CID 46226665

Surfactin b

Structural Information

Molecular Formula
C52H91N7O13
SMILES
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI
InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
InChIKey
DDULCZLFAKVKJB-JIXKVBNCSA-N
Compound name
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

1021.6675 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.6748 315.4
[M+Na]+ 1044.6567 313.6
[M-H]- 1020.6602 305.8
[M+NH4]+ 1039.7013 310.5
[M+K]+ 1060.6307 287.4
[M+H-H2O]+ 1004.6648 284.9
[M+HCOO]- 1066.6657 310.6
[M+CH3COO]- 1080.6814 312.6
[M+Na-2H]- 1042.6422 322.6
[M]+ 1021.6670 320.4
[M]- 1021.6680 320.4
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