CID 10699166

Cyclothialidine c

Structural Information

Molecular Formula
C26H35N5O11S
SMILES
CC1=C2C(=C(C=C1O)O)CSC[C@H](NC(=O)[C@H](COC2=O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)[C@H](C)N)O)C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C26H35N5O11S/c1-10-17(33)6-18(34)13-8-43-9-15(22(36)28-12(3)25(39)40)30-21(35)14(7-42-26(41)19(10)13)29-23(37)20-16(32)4-5-31(20)24(38)11(2)27/h6,11-12,14-16,20,32-34H,4-5,7-9,27H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,39,40)/t11-,12-,14-,15-,16+,20-/m0/s1
InChIKey
FSQBBUCGXSRLHM-UBOLUKANSA-N
Compound name
(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

625.2054 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.21268 255.3
[M+Na]+ 648.19462 257.9
[M-H]- 624.19812 252.0
[M+NH4]+ 643.23922 255.8
[M+K]+ 664.16856 248.8
[M+H-H2O]+ 608.20266 232.9
[M+HCOO]- 670.20360 256.9
[M+CH3COO]- 684.21925 260.3
[M+Na-2H]- 646.18007 272.5
[M]+ 625.20485 275.2
[M]- 625.20595 275.2
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.