CID 485235

Clavariopsin b

Structural Information

Molecular Formula
C58H93N9O14
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C58H93N9O14/c1-18-35(11)47-52(73)59-30-42(68)64(14)46(33(7)8)53(74)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)50(71)61-44(31(3)4)51(72)62-45(32(5)6)55(76)63(13)41(29-43(69)70)54(75)66(16)48(36(12)19-2)56(77)65(47)15/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKey
KPXBYWFZMMXFTN-RKXBODORSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1139.6842 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.6915 328.5
[M+Na]+ 1162.6734 329.5
[M-H]- 1138.6769 318.7
[M+NH4]+ 1157.7180 324.2
[M+K]+ 1178.6474 297.5
[M+H-H2O]+ 1122.6815 298.3
[M+HCOO]- 1184.6824 324.0
[M+CH3COO]- 1198.6981 325.7
[M+Na-2H]- 1160.6589 332.8
[M]+ 1139.6837 337.5
[M]- 1139.6847 337.5
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.